Gaussian 09 GINC-KIMIK2062 CBGUSER 000016082 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 211.58679999999993 0 1 AuxInfo=1/0/N:15,13,11,12,8,9,6,7,14,10,1,3,4,2,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2/rA:24ClN2NN2N2C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s2s4s6;s6;s6;s2s3s5;s8;s9;s11s12;s1s4s5;s3;s8;s9;s11;s12;s13;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29169.inp" -scrdir="/scratch/" chk=000016082.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000016082 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 3 3 4 4 5 5 6 6 6 8 8 9 9 11 11 12 12 13 15 15 15 14 7 10 10 15 21 7 14 10 14 7 8 9 11 16 12 17 13 18 13 19 20 22 23 24 1.708 1.3394 1.3428 1.412 1.4292 1.0131 1.3394 1.3428 1.3428 1.3427 1.447 1.395 1.3949 1.3948 1.0875 1.3948 1.0873 1.3948 1.0861 1.3949 1.0861 1.086 1.095 1.0945 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 7 10 10 15 7 10 7 7 8 2 2 4 6 6 11 6 6 12 2 2 3 8 8 13 9 9 13 11 11 12 1 1 4 3 3 3 22 22 23 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 10 15 21 21 14 14 8 9 9 4 6 6 11 16 16 12 17 17 3 5 5 13 18 18 13 19 19 12 20 20 4 5 5 22 23 24 23 24 24 113.0796 122.8454 117.0226 120.1319 113.0793 113.3684 119.9922 120.0106 119.9972 127.2072 116.4066 116.3862 120.0024 121.7658 118.2292 119.9933 121.7741 118.2299 116.7042 126.6301 116.6656 120.0003 120.0249 119.9747 120.0067 120.0206 119.9725 120.0002 120.0025 119.9973 116.6813 116.6834 126.6353 111.2656 109.8351 111.2662 107.6671 109.0131 107.659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 10 10 7 7 15 15 21 21 10 10 10 21 21 21 14 14 7 7 14 14 10 10 8 8 9 9 7 7 9 9 7 7 8 8 6 6 16 16 6 6 17 17 8 8 18 18 9 9 19 19 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 7 7 10 10 10 10 10 10 15 15 15 15 15 15 7 7 14 14 10 10 14 14 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 4 6 3 5 2 5 2 5 22 23 24 22 23 24 2 6 1 5 2 3 1 4 2 4 2 4 11 16 11 16 12 17 12 17 13 18 13 18 13 19 13 19 12 20 12 20 11 20 11 20 0.0089 -179.9881 179.931 -0.0093 -0.0736 179.8728 -179.9703 -0.0239 -60.8326 -179.9491 60.944 119.0611 -0.0554 -119.1623 -0.0125 179.9845 -179.9866 0.0172 0.0132 -179.9271 179.9862 -0.0176 29.9918 -150.0056 -150.0233 29.9794 179.9898 0.5902 0.0048 -179.3948 -179.9832 0.6236 0.0017 -179.3914 -0.0068 -179.8709 179.4138 -0.4503 -0.0063 -179.872 179.4082 -0.4575 0.0023 -179.9924 179.8664 -0.1282 0.0043 179.9989 179.8701 -0.1353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 124 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32219 LenC2= 5708 LenP2D= 19172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 9.17D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00584 0.01304 0.01354 0.01536 0.01943 0.02050 0.02142 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02169 0.02409 0.02449 0.02487 0.04768 0.05323 0.07598 0.07775 0.11721 0.15992 0.16000 0.16000 0.16000 0.16001 0.16045 0.16072 0.16168 0.17734 0.22000 0.22007 0.22013 0.23581 0.24991 0.25000 0.25002 0.25032 0.25236 0.26396 0.28634 0.34244 0.34276 0.34457 0.35114 0.35186 0.35263 0.35273 0.35436 0.39857 0.41246 0.42243 0.42599 0.45447 0.46042 0.46468 0.46488 0.46639 0.48332 0.51583 0.52378 0.55035 0.56853 0.57129 0.60802 RFO step: Lambda=-1.00545455D-06. 1 2 3 0.00078150 0.00000154 0.00000000 0.00000157 0.00000144 0.00000144 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3.43864 2.58468 2.59347 2.57555 2.77157 1.92911 2.61613 2.54900 2.62888 2.53445 2.79675 2.68532 2.68523 2.66304 2.06739 2.66351 2.06729 2.67632 2.07017 2.67548 2.06988 2.07099 2.08692 2.08201 2.08666 2.02024 2.15547 2.01797 2.10974 1.99573 1.97523 2.09965 2.09472 2.08882 2.15952 2.07107 2.05260 2.09566 2.06941 2.11811 2.09498 2.06825 2.11995 2.07871 2.17585 2.02861 2.09636 2.09284 2.09398 2.09703 2.09168 2.09448 2.09351 2.09466 2.09501 2.02224 2.02114 2.23980 1.93827 1.89788 1.93761 1.90448 1.88047 1.90468 0.00032 3.14063 -3.13878 -0.00129 -0.00197 -3.13980 3.14055 0.00272 -1.05437 3.13303 1.03740 2.08625 -0.00954 -2.10517 0.00085 -3.13947 -3.13876 -0.00129 0.00095 3.13854 3.13791 0.00045 0.00124 -3.14156 -3.14019 0.00020 3.14156 0.00024 -0.00019 -3.14152 -3.14137 0.00043 0.00038 -3.14100 -0.00003 3.14141 3.14128 -0.00046 -0.00034 3.14129 3.14103 -0.00052 0.00007 3.14145 -3.14137 0.00000 0.00011 -3.14126 -3.14152 0.00029 -0.00022 0.00010 0.00020 -0.00006 0.00002 0.00003 0.00001 0.00007 0.00005 0.00002 0.00005 0.00004 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00004 0.00005 -0.00001 -0.00004 0.00005 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00004 0.00001 0.00000 0.00003 -0.00007 -0.00002 -0.00009 0.00011 0.00007 -0.00011 0.00009 -0.00009 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00008 -0.00014 0.00012 -0.00004 0.00015 0.00018 -0.00008 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 0.00006 0.00004 0.00032 -0.00019 0.00002 -0.00014 0.00009 -0.00025 0.00019 0.00000 -0.00006 -0.00008 0.00012 0.00005 0.00012 0.00004 0.00005 0.00002 0.00009 0.00003 0.00004 0.00001 0.00018 0.00002 0.00021 -0.00004 0.00013 -0.00009 -0.00004 0.00014 -0.00004 0.00004 0.00000 -0.00006 0.00009 -0.00003 0.00003 0.00020 -0.00023 0.00002 0.00021 -0.00024 0.00038 -0.00021 -0.00015 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00007 0.00002 0.00005 0.00010 -0.00004 -0.00004 0.00003 0.00015 -0.00011 -0.00007 0.00003 -0.00004 -0.00132 -0.00002 -0.00146 0.00174 0.00112 -0.00181 0.00122 -0.00172 0.00012 0.00009 0.00011 0.00002 -0.00002 0.00001 -0.00011 -0.00139 -0.00182 0.00143 -0.00065 0.00247 0.00218 -0.00106 0.00185 0.00306 0.00168 0.00290 -0.00004 -0.00003 0.00012 0.00013 0.00010 0.00000 -0.00006 -0.00017 -0.00014 -0.00021 -0.00015 -0.00021 0.00003 -0.00032 0.00013 -0.00022 0.00010 0.00014 0.00017 0.00021 -0.00005 -0.00009 0.00030 0.00026 -0.00101 0.00010 0.00024 -0.00045 0.00013 0.00002 0.00006 0.00011 0.00013 -0.00005 0.00015 0.00010 0.00010 -0.00009 -0.00005 -0.00008 -0.00003 -0.00002 0.00000 -0.00006 -0.00001 -0.00002 0.00004 -0.00017 0.00003 -0.00043 0.00013 -0.00032 0.00019 0.00014 0.00004 0.00005 -0.00006 0.00000 0.00020 -0.00021 0.00002 -0.00004 -0.00028 0.00032 -0.00003 -0.00027 0.00030 -0.00045 0.00028 0.00018 0.00001 -0.00006 0.00004 0.00001 -0.00004 0.00003 0.00005 0.00000 -0.00004 0.00003 0.00019 -0.00022 0.00006 -0.00012 0.00005 0.00009 -0.00015 0.00007 0.00007 -0.00040 -0.00028 0.00039 0.00000 -0.00061 0.00073 0.00012 0.00044 0.00037 0.00033 -0.00033 -0.00040 -0.00044 -0.00046 0.00001 -0.00031 0.00048 -0.00039 0.00026 0.00071 -0.00008 -0.00131 -0.00176 -0.00114 -0.00159 0.00006 -0.00005 -0.00010 -0.00022 -0.00021 -0.00018 -0.00004 -0.00001 0.00021 0.00030 0.00032 0.00041 0.00009 0.00047 0.00006 0.00044 -0.00016 -0.00019 -0.00026 -0.00028 0.00002 0.00004 -0.00037 -0.00035 -0.00126 0.00016 0.00028 -0.00013 -0.00006 0.00004 -0.00009 0.00021 -0.00011 0.00014 0.00015 0.00004 0.00002 0.00003 0.00000 0.00004 0.00001 0.00003 0.00003 0.00003 0.00003 0.00002 0.00005 0.00000 0.00005 -0.00022 0.00010 -0.00019 0.00010 0.00011 0.00018 0.00001 -0.00002 0.00001 0.00014 -0.00012 -0.00002 -0.00001 -0.00008 0.00009 -0.00001 -0.00006 0.00006 -0.00008 0.00006 0.00002 0.00002 -0.00007 0.00006 0.00001 -0.00006 0.00005 -0.00002 0.00002 0.00000 0.00013 0.00014 -0.00026 0.00009 0.00003 -0.00006 0.00002 -0.00012 0.00003 -0.00124 -0.00043 -0.00174 0.00212 0.00112 -0.00243 0.00195 -0.00160 0.00056 0.00046 0.00044 -0.00031 -0.00041 -0.00044 -0.00058 -0.00139 -0.00212 0.00191 -0.00104 0.00273 0.00288 -0.00114 0.00053 0.00130 0.00054 0.00130 0.00003 -0.00008 0.00002 -0.00009 -0.00011 -0.00019 -0.00011 -0.00018 0.00006 0.00009 0.00017 0.00020 0.00011 0.00015 0.00019 0.00023 -0.00006 -0.00004 -0.00008 -0.00007 -0.00003 -0.00005 -0.00007 -0.00009 3.43738 2.58484 2.59375 2.57542 2.77151 1.92915 2.61604 2.54920 2.62877 2.53458 2.79691 2.68536 2.68525 2.66307 2.06739 2.66355 2.06730 2.67636 2.07020 2.67551 2.06991 2.07100 2.08697 2.08202 2.08671 2.02003 2.15557 2.01778 2.10984 1.99584 1.97540 2.09966 2.09470 2.08883 2.15965 2.07095 2.05258 2.09564 2.06934 2.11821 2.09498 2.06819 2.12002 2.07863 2.17592 2.02864 2.09638 2.09277 2.09404 2.09705 2.09162 2.09452 2.09350 2.09468 2.09501 2.02237 2.02129 2.23953 1.93836 1.89791 1.93755 1.90450 1.88036 1.90471 -0.00092 3.14020 -3.14053 0.00083 -0.00085 3.14096 -3.14068 0.00112 -1.05381 3.13349 1.03784 2.08594 -0.00995 -2.10560 0.00027 -3.14085 -3.14088 0.00061 -0.00009 3.14127 3.14080 -0.00069 0.00177 -3.14026 -3.13965 0.00150 3.14159 0.00016 -0.00017 3.14158 -3.14149 0.00024 0.00027 -3.14118 0.00003 3.14150 3.14146 -0.00026 -0.00023 3.14144 3.14122 -0.00030 0.00001 3.14141 -3.14146 -0.00006 0.00009 -3.14131 -3.14158 0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000220 0.000052 0.004080 0.000781 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.898452e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 3 3 4 4 5 5 6 6 6 8 8 9 9 11 11 12 12 13 15 15 15 14 7 10 10 15 21 7 14 10 14 7 8 9 11 16 12 17 13 18 13 19 20 22 23 24 1.8196 1.3678 1.3724 1.3629 1.4667 1.0208 1.3844 1.3489 1.3911 1.3412 1.48 1.421 1.421 1.4092 1.094 1.4095 1.094 1.4162 1.0955 1.4158 1.0953 1.0959 1.1043 1.1018 1.1042 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 7 10 10 15 7 10 7 7 8 2 2 4 6 6 11 6 6 12 2 2 3 8 8 13 9 9 13 11 11 12 1 1 4 3 3 3 22 22 23 2 3 3 3 4 5 6 6 6 7 7 7 8 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 10 10 7 7 15 15 21 21 10 10 10 21 21 21 14 14 7 7 14 14 10 10 8 8 9 9 7 7 9 9 7 7 8 8 6 6 16 16 6 6 17 17 8 8 18 18 9 9 19 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 7 7 10 10 10 10 10 10 15 15 15 15 15 15 7 7 14 14 10 10 14 14 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 4 6 3 5 2 5 2 5 22 23 24 22 23 24 2 6 1 5 2 3 1 4 2 4 2 4 11 16 11 16 12 17 12 17 13 18 13 18 13 19 13 19 12 20 12 20 11 20 11 0.0183 179.9446 -179.839 -0.074 -0.1129 180.1026 -180.0595 0.156 -60.4108 179.5095 59.4389 119.5332 -0.5466 -120.6172 0.0487 -179.8783 -179.8375 -0.0742 0.0542 179.8252 179.7893 0.0259 0.0711 -179.998 -179.9197 0.0112 179.9982 0.0135 -0.0109 180.0044 -179.9875 0.0247 0.0216 -179.9661 -0.0019 179.9896 179.9823 -0.0261 -0.0195 179.9826 179.9679 -0.03 0.0042 179.9918 -179.9874 0.0002 0.0065 -179.9811 -179.9956 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.58679999999993 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74383 1.22401 0.97479 1.00902 1.10049 0.88974 1.80132 1.78638 1.80096 0.22664 0.22780 0.22739 0.91428 0.72391 0.90123 0.87194 0.57662 0.92884 1.15966 0.83028 0.88716 0.71977 0.96066 1.11347 0.90031 -0.05039 0.22357 0.29602 1.15910 0.83125 0.82176 0.69282 0.98002 0.95132 1.19109 0.17015 0.06486 0.47058 1.15970 0.83026 0.88900 0.71819 1.00058 1.06641 0.89563 -0.00475 0.12569 0.28567 1.15965 0.83039 0.88472 0.69996 1.14459 0.91989 0.90778 0.25678 -0.13366 0.29075 1.17427 0.81377 0.75994 0.40662 0.91318 0.91802 0.81946 -0.09974 -0.14443 0.12213 1.17436 0.81384 0.78820 0.32201 0.96538 0.87634 0.74706 -0.07243 0.15873 0.22620 1.17436 0.81396 0.75558 0.54007 0.94028 0.90120 0.78667 0.07071 0.15628 0.21677 1.17436 0.81396 0.75581 0.54357 0.93185 0.91152 0.78449 0.04615 0.17766 0.21449 1.17436 0.81424 0.78504 0.22383 0.89191 0.87897 0.79127 0.18144 0.04454 0.18350 1.17437 0.81410 0.75534 0.50849 0.92734 0.90872 0.79202 -0.00836 0.14925 0.21609 1.17437 0.81410 0.75551 0.51005 0.93254 0.90384 0.79132 0.03359 0.10639 0.21601 1.17440 0.81411 0.75928 0.50902 0.94901 0.89248 0.77682 0.15382 0.02174 0.18100 1.17431 0.81417 0.77944 0.47501 0.90856 0.87029 0.80654 0.25710 0.05229 0.21872 1.17419 0.81443 0.73607 0.67400 0.95080 0.79669 0.97022 0.18261 0.09412 0.22972 0.51628 0.22386 0.51545 0.21647 0.52037 0.24514 0.52014 0.24368 0.52036 0.24339 0.49366 0.17560 0.51375 0.24196 0.51504 0.26738 0.51320 0.23654 -0.1861 3.7031 0.3237 3.7218 -80.4079 -88.5432 -94.4547 10.7932 0.3345 -3.6608 7.3940 -0.7412 -6.6528 10.7932 0.3345 -3.6608 -79.7669 79.3776 3.3485 -7.0526 57.9981 7.2278 -12.7973 14.4617 3.3550 12.1125 -3174.8650 -1715.5476 -165.8726 277.8791 9.7469 186.8895 -21.1270 9.0253 -8.2994 -780.7603 -650.6191 -321.5899 -29.2727 11.0615 38.3979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.58679999999993 AuxInfo=1/0/N:15,13,11,12,8,9,6,7,14,10,1,3,4,2,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2/rA:24ClN2NN2N2C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s2s4s6;s6;s6;s2s3s5;s8;s9;s11s12;s1s4s5;s3;s8;s9;s11;s12;s13;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.521152 0.000000 5.027320 2.358069 0.000000 2.696694 2.426980 4.096664 0.000000 2.689687 2.447597 2.338566 2.421193 0.000000 5.144078 2.450104 4.807504 2.450650 4.239145 0.000000 3.970495 1.367755 3.575506 1.384396 2.759343 1.479977 0.000000 6.437888 2.853129 5.058283 3.751967 5.118255 1.421010 2.516302 0.000000 5.284793 3.743298 6.063781 2.832353 5.087916 1.420963 2.512694 2.457251 0.000000 3.961750 1.372403 1.362923 2.734086 1.391144 3.684372 2.320633 4.224736 4.833321 0.000000 7.594683 4.262266 6.443939 4.902597 6.491187 2.451952 3.807331 1.409221 2.830811 5.633577 0.000000 6.647669 4.901635 7.258405 4.241822 6.467401 2.451651 3.804872 2.830089 1.409470 6.102328 2.452004 0.000000 7.687804 5.112334 7.423900 5.101342 7.070776 2.831816 4.311791 2.448319 2.448620 6.439670 1.416249 1.415802 0.000000 1.819649 2.701537 3.519457 1.348870 1.341172 3.653895 2.296886 4.813049 4.179809 2.280869 6.076186 5.589090 6.402897 0.000000 6.402552 2.839988 1.466653 5.074309 3.724829 5.120920 4.206586 4.954911 6.503944 2.493024 6.228238 7.516890 7.402763 4.773384 0.000000 6.658566 2.481944 4.382277 4.081536 4.917692 2.168640 2.709499 1.094013 3.439525 3.801086 2.188007 3.923866 3.448738 4.907156 4.044385 0.000000 4.530225 4.060965 6.235652 2.447361 4.860686 2.167819 2.702409 3.439010 1.093962 4.913661 3.924509 2.189296 3.449493 3.747342 6.899293 4.326685 0.000000 8.573976 4.908759 6.906408 5.877662 7.263004 3.444587 4.687965 2.173850 3.926297 6.269462 1.095489 3.444531 2.180880 6.983389 6.462761 2.524859 5.019988 0.000000 7.041178 5.872267 8.215016 4.880824 7.224650 3.443799 4.683896 3.925421 2.173229 7.004065 3.444648 1.095333 2.180652 6.219360 8.554521 5.019188 2.525627 4.349613 0.000000 8.720050 6.183184 8.473687 6.170523 8.166658 3.927735 5.407709 3.440480 3.440835 7.521236 2.181654 2.181463 1.095919 7.483372 8.376410 4.356698 4.357756 2.511819 2.512085 0.000000 4.992078 3.256183 1.020839 4.615495 2.441289 5.675873 4.345668 6.035167 6.858248 2.025575 7.430973 8.112353 8.364323 3.767191 2.174860 5.395059 6.912186 7.919903 9.027833 9.427301 0.000000 6.711691 2.855172 2.129423 5.153048 4.120195 4.899246 4.162291 4.589061 6.290199 2.835257 5.791277 7.211534 7.002906 5.025502 1.104349 3.645096 6.772389 5.961458 8.263812 7.939440 2.901605 0.000000 7.115430 3.913695 2.098391 6.056895 4.431729 6.222197 5.273638 6.028483 7.602051 3.372147 7.270027 8.617245 8.476389 5.607564 1.101753 5.082056 7.973764 7.435255 9.656178 9.432695 2.350524 1.797345 0.000000 6.705756 2.840664 2.128849 5.140077 4.115005 4.880534 4.146778 4.569300 6.271254 2.828531 5.771170 7.191501 6.982440 5.016355 1.104216 3.626122 6.754606 5.942017 8.243832 7.918837 2.906164 1.783852 1.797365 0.000000 0.7162630 0.3529186 0.2367815 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32219 LenC2= 5674 LenP2D= 18993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 9.47D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1064.38487465870 -1064.41316471308 -0.028290054385 -1064.61714360076 -0.203978887675 -1064.62108956100 -0.003945960246 -1064.63728433659 -0.016194775591 -1064.63952785549 -0.002243518893 -1064.63960164978 -0.000073794293 -1064.63961283348 -0.000011183696 -1064.63961674717 -0.000003913697 -1064.63972330383 -0.000106556661 -1064.63972347805 -0.000000174216 -1064.63972339329 0.000000084764 -1064.63972365886 -0.000000265574 -1064.63972366894 -0.000000010082 -1064.63972366991 -0.000000000967 -1064.63972366997 -0.000000000058 -1064.63972366999 -0.000000000022 -1064.63972366997 0.000000000019 -1064.63972367 18 1.061564962493e+03 -4.520294060064e+03 1.384384456289e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.32345502e-02 1.45689850e+00 1.27372370e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.018705341 -0.042748751 -0.003317060 -0.002594311 0.013757426 -0.000362563 -0.011919541 -0.043137527 -0.003384025 0.008194415 -0.025378023 -0.000161747 0.014989117 -0.023043567 -0.001864198 -0.001145475 -0.000240941 -0.000187188 -0.029860009 0.012252513 0.000924328 -0.004107151 0.016347828 -0.006325264 -0.007527863 -0.015041348 0.006448402 0.042446185 0.064470446 0.004258774 -0.002571866 0.008615399 -0.004230589 -0.004762063 -0.007368938 0.004372799 -0.013940589 0.001436545 0.000216170 -0.001056542 0.022698466 0.002555032 -0.004181543 0.015873612 0.001435701 0.007164272 0.000587893 0.000351420 0.006925743 -0.002516512 -0.000679675 -0.002377177 0.005244378 -0.002721202 -0.003438292 -0.004544729 0.002653594 -0.006888518 0.000812262 -0.000001306 0.004971330 -0.005367066 -0.000336171 -0.006229248 0.002781630 -0.003458181 0.005554327 0.002402410 0.000161042 -0.006350540 0.002106594 0.003651904 0.064470446 0.014513119 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1064.66067664066 -1064.66071349904 -0.000036858373 -1064.66071291570 0.000000583340 -1064.66071386107 -0.000000945373 -1064.66071388074 -0.000000019665 -1064.66071389897 -0.000000018230 -1064.66071389962 -0.000000000652 -1064.66071389969 -0.000000000074 -1064.66071389968 0.000000000010 -1064.66071390 9 1.060531580244e+03 -4.480020451012e+03 1.364947037756e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74385 1.22398 0.97506 1.00953 1.09753 0.90639 1.80069 1.78512 1.80132 0.22723 0.22860 0.22781 0.89983 0.69895 0.90056 0.89934 0.62473 0.95834 1.15968 0.83033 0.88087 0.74200 0.93921 1.10953 0.90264 -0.03795 0.24938 0.31339 1.15910 0.83123 0.82334 0.69681 0.98608 0.95663 1.18110 0.16719 0.06771 0.45502 1.15973 0.83028 0.88526 0.74022 0.98998 1.05363 0.89578 -0.00689 0.14696 0.29873 1.15972 0.83035 0.88603 0.72516 1.13155 0.90130 0.90843 0.25891 -0.11465 0.30002 1.17435 0.81384 0.75490 0.46755 0.88976 0.93056 0.79051 -0.09662 -0.23572 0.22183 1.17450 0.81391 0.78625 0.36240 0.94337 0.84743 0.73573 -0.07401 0.16026 0.21260 1.17440 0.81399 0.75559 0.56025 0.93574 0.93553 0.73356 0.05542 0.15622 0.22454 1.17440 0.81399 0.75628 0.56522 0.92583 0.94992 0.72795 0.02649 0.17969 0.21858 1.17441 0.81426 0.78566 0.23053 0.88167 0.87275 0.78548 0.17156 0.04100 0.18867 1.17441 0.81413 0.75448 0.52657 0.91811 0.93378 0.75499 -0.00750 0.11250 0.24719 1.17441 0.81413 0.75459 0.52905 0.92506 0.92849 0.75321 0.03527 0.07035 0.24526 1.17445 0.81414 0.75970 0.52774 0.94246 0.91274 0.73627 0.14746 -0.02855 0.23740 1.17441 0.81423 0.77051 0.51823 0.89240 0.83864 0.79265 0.25504 0.04524 0.21709 1.17425 0.81443 0.73548 0.68785 0.95003 0.77019 0.96730 0.18621 0.09172 0.22588 0.51172 0.21808 0.50996 0.20613 0.51569 0.25456 0.51541 0.25220 0.51550 0.25270 0.48794 0.17183 0.50877 0.23992 0.51167 0.26998 0.50870 0.23954 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl N N N N C C C C C C C C C C H H H H H H H H H -0.008870 -0.089079 -0.324203 0.006331 0.013174 0.289047 0.037557 -0.345246 -0.338345 0.054019 -0.228671 -0.229814 -0.223814 -0.318436 -0.603357 0.270209 0.283917 0.229748 0.232393 0.231799 0.340227 0.251318 0.218344 0.251752 0.00000 -2.05397466e-01 1.88575839e+00 -1.46559784e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5221 4.7931 -0.3725 4.8358 -78.7192 -87.8427 -97.1122 14.4053 -0.7169 0.0435 9.1722 0.0487 -9.2208 14.4053 -0.7169 0.0435 -85.5588 93.5119 -29.1744 -15.4642 67.3237 -13.3670 -8.8400 16.0880 -12.5579 3.0511 -3306.3099 -1812.3512 -127.7538 321.6606 -59.9420 222.0999 72.7622 -57.4717 77.3741 -815.3544 -699.3201 -347.4356 20.6073 -22.8664 41.0546 0 -1064.6607139 9.961E-9 1.082E-4 6.8192932,0.0361823,-6.8554755,10.7099521,-0.5330103,0.0323358 C01 [X(C10H9Cl1N4)] -0.2053975 1.8857584 -0.1465598 @ -0.000094092 0.000208230 0.000090145 -0.000162631 0.000114051 -0.000238207 -0.000082585 -0.000072109 -0.000099564 -0.000078327 -0.000014365 0.000092553 0.000017046 -0.000036554 -0.000038085 0.000006917 0.000002232 -0.000038254 0.000021818 -0.000085181 0.000151940 -0.000064919 0.000079568 -0.000031460 -0.000073398 -0.000065352 0.000009283 0.000227054 0.000104252 0.000535023 0.000014716 -0.000023424 0.000016059 0.000006969 0.000022054 -0.000010473 -0.000000144 -0.000009890 -0.000002809 0.000163173 -0.000235625 -0.000377628 0.000044858 0.000082610 -0.000047475 0.000030704 -0.000023515 0.000012787 0.000039609 0.000013268 -0.000012136 -0.000000380 0.000008757 -0.000015372 -0.000000955 -0.000009655 0.000008061 -0.000006934 -0.000002570 -0.000004864 0.000027441 -0.000005771 -0.000007092 -0.000019881 -0.000002704 0.000002508 0.000004880 -0.000017263 -0.000001795 -0.000020939 -0.000031044 0.000006853 211.58679999999993 AuxInfo=1/0/N:15,13,11,12,8,9,6,7,14,10,1,3,4,2,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2/rA:24ClN2NN2N2C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s2s4s6;s6;s6;s2s3s5;s8;s9;s11s12;s1s4s5;s3;s8;s9;s11;s12;s13;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2081 CBGUSER 000016082 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H9ClN4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.58679999999993 0 1 AuxInfo=1/0/N:15,13,11,12,8,9,6,7,14,10,1,3,4,2,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2/rA:24ClN2NN2N2C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s2s4s6;s6;s6;s2s3s5;s8;s9;s11s12;s1s4s5;s3;s8;s9;s11;s12;s13;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9645.inp" -scrdir="/scratch/" chk=000016082-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000016082 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000528 0.000111 0.022394 0.004951 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.210763e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 989.8811308578 176 408 176 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.58679999999993 AuxInfo=1/0/N:15,13,11,12,8,9,6,7,14,10,1,3,4,2,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2/rA:24ClN2NN2N2C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s2s4s6;s6;s6;s2s3s5;s8;s9;s11s12;s1s4s5;s3;s8;s9;s11;s12;s13;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.521151 0.000000 5.027320 2.358069 0.000000 2.696694 2.426980 4.096665 0.000000 2.689687 2.447597 2.338567 2.421193 0.000000 5.144078 2.450104 4.807504 2.450650 4.239145 0.000000 3.970494 1.367755 3.575507 1.384395 2.759343 1.479977 0.000000 6.437888 2.853130 5.058284 3.751967 5.118255 1.421010 2.516302 0.000000 5.284793 3.743299 6.063782 2.832353 5.087917 1.420964 2.512695 2.457251 0.000000 3.961750 1.372403 1.362923 2.734087 1.391145 3.684372 2.320633 4.224737 4.833322 0.000000 7.594682 4.262266 6.443940 4.902597 6.491188 2.451952 3.807332 1.409221 2.830811 5.633577 0.000000 6.647669 4.901635 7.258405 4.241822 6.467401 2.451651 3.804873 2.830088 1.409469 6.102328 2.452004 0.000000 7.687804 5.112335 7.423901 5.101341 7.070776 2.831817 4.311791 2.448318 2.448620 6.439670 1.416249 1.415802 0.000000 1.819648 2.701536 3.519458 1.348871 1.341172 3.653895 2.296885 4.813049 4.179809 2.280869 6.076186 5.589090 6.402897 0.000000 6.402551 2.839988 1.466652 5.074309 3.724829 5.120919 4.206585 4.954911 6.503944 2.493023 6.228237 7.516889 7.402763 4.773384 0.000000 6.658566 2.481944 4.382277 4.081535 4.917693 2.168640 2.709499 1.094014 3.439526 3.801086 2.188007 3.923866 3.448738 4.907156 4.044385 0.000000 4.530224 4.060965 6.235652 2.447360 4.860686 2.167820 2.702409 3.439010 1.093963 4.913661 3.924509 2.189296 3.449494 3.747342 6.899293 4.326686 0.000000 8.573976 4.908760 6.906409 5.877662 7.263004 3.444587 4.687966 2.173850 3.926297 6.269462 1.095489 3.444530 2.180880 6.983389 6.462761 2.524860 5.019988 0.000000 7.041177 5.872268 8.215016 4.880824 7.224650 3.443799 4.683896 3.925420 2.173228 7.004065 3.444648 1.095334 2.180652 6.219361 8.554521 5.019188 2.525628 4.349613 0.000000 8.720049 6.183184 8.473687 6.170522 8.166658 3.927735 5.407710 3.440479 3.440835 7.521236 2.181654 2.181463 1.095919 7.483372 8.376410 4.356698 4.357757 2.511818 2.512086 0.000000 4.992078 3.256183 1.020840 4.615495 2.441289 5.675872 4.345668 6.035168 6.858249 2.025575 7.430973 8.112353 8.364324 3.767191 2.174860 5.395060 6.912186 7.919904 9.027833 9.427301 0.000000 6.711690 2.855172 2.129423 5.153048 4.120195 4.899245 4.162290 4.589061 6.290199 2.835256 5.791277 7.211534 7.002906 5.025501 1.104349 3.645095 6.772389 5.961458 8.263812 7.939439 2.901605 0.000000 7.115429 3.913695 2.098390 6.056894 4.431728 6.222196 5.273638 6.028483 7.602051 3.372146 7.270027 8.617244 8.476389 5.607563 1.101753 5.082056 7.973763 7.435255 9.656177 9.432695 2.350523 1.797345 0.000000 6.705756 2.840664 2.128849 5.140077 4.115006 4.880534 4.146778 4.569300 6.271255 2.828531 5.771170 7.191501 6.982440 5.016355 1.104216 3.626121 6.754606 5.942018 8.243832 7.918837 2.906164 1.783852 1.797365 0.000000 C10H9ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.58679999999993 AuxInfo=1/0/N:15,13,11,12,8,9,6,7,14,10,1,3,4,2,5/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2/rA:24ClN2NN2N2C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s2s4s6;s6;s6;s2s3s5;s8;s9;s11s12;s1s4s5;s3;s8;s9;s11;s12;s13;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7162630 0.3529186 0.2367815 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32219 LenC2= 5674 LenP2D= 18993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 9.47D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 169 169 169 169 170 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1064.43294688732 -1064.44136820643 -0.008421319104 -1064.63822903735 -0.196860830918 -1064.64127874949 -0.003049712142 -1064.65829751591 -0.017018766423 -1064.66048118098 -0.002183665070 -1064.66063335973 -0.000152178752 -1064.66064796979 -0.000014610059 -1064.66065209623 -0.000004126437 -1064.66070905384 -0.000056957611 -1064.66070911731 -0.000000063475 -1064.66070910136 0.000000015957 -1064.66070931408 -0.000000212718 -1064.66070932682 -0.000000012740 -1064.66070932726 -0.000000000440 -1064.66070932727 -0.000000000015 -1064.66070932730 -0.000000000031 -1064.66070933 17 1.060531549249e+03 -4.480020299812e+03 1.364946910377e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 402653184 MDV= 281225583 LenX= 281225583 LenY= 281194166 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093507. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.04D-15 1.33D-09 XBig12= 5.49D+02 1.64D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.04D-15 1.33D-09 XBig12= 1.33D+02 2.01D+00. 72 vectors produced by pass 2 Test12= 9.04D-15 1.33D-09 XBig12= 6.74D-01 1.74D-01. 72 vectors produced by pass 3 Test12= 9.04D-15 1.33D-09 XBig12= 1.20D-03 4.84D-03. 60 vectors produced by pass 4 Test12= 9.04D-15 1.33D-09 XBig12= 2.74D-07 4.25D-05. 16 vectors produced by pass 5 Test12= 9.04D-15 1.33D-09 XBig12= 1.61D-11 4.53D-07. 2 vectors produced by pass 6 Test12= 9.04D-15 1.33D-09 XBig12= 2.10D-15 6.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 366 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.072 -3.206 181.368 -0.014 0.057 60.006 417.167 -8.167 377.823 -0.013 0.168 90.562 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1017.700S 2017-04-21T16:55:25.000+02:00 -100.70265 -14.05047 -14.02384 -14.01734 -14.01690 -10.02959 -10.02912 -10.00099 -9.94638 -9.92700 -9.91931 -9.91580 -9.91484 -9.91467 -9.91299 -9.18169 -7.00758 -6.99429 -6.99271 -0.96795 -0.89469 -0.85419 -0.82183 -0.78500 -0.76236 -0.70343 -0.68381 -0.67267 -0.62542 -0.59010 -0.55421 -0.55287 -0.52422 -0.49999 -0.46829 -0.44308 -0.43618 -0.42557 -0.40617 -0.40141 -0.39791 -0.38295 -0.37948 -0.37217 -0.34912 -0.33441 -0.32238 -0.31888 -0.31130 -0.30786 -0.26944 -0.26033 -0.23588 -0.23203 -0.23006 -0.22593 -0.22428 -0.10366 -0.06858 -0.04278 -0.02284 -0.01318 0.04877 0.05225 0.08002 0.09783 0.10728 0.10941 0.12515 0.13194 0.14224 0.15218 0.15707 0.16582 0.17019 0.18334 0.19151 0.20592 0.21098 0.21449 0.23271 0.24331 0.24600 0.26150 0.27352 0.27369 0.28620 0.29262 0.30065 0.30845 0.31215 0.31981 0.32633 0.33115 0.34021 0.35421 0.35483 0.36475 0.38174 0.38455 0.38858 0.38978 0.39920 0.40253 0.41739 0.44942 0.45150 0.45508 0.47309 0.48349 0.48812 0.50282 0.55187 0.56397 0.56741 0.56825 0.57234 0.59886 0.61403 0.61950 0.62764 0.64217 0.65818 0.67301 0.69851 0.70327 0.70678 0.71905 0.73666 0.75836 0.78099 0.79915 0.82629 0.86601 0.88244 0.90339 0.91494 0.95916 0.96436 0.98818 1.02233 1.04237 1.04895 1.05212 1.10771 1.12116 1.12800 1.17116 1.19245 1.19715 1.27299 1.32353 1.34722 1.38759 1.44150 1.48457 1.52622 5.87728 5.90057 5.90800 8.84340 22.29360 22.41783 22.43352 22.49165 22.52730 22.55086 22.59368 22.67715 22.67958 22.77005 31.44869 31.48478 31.51959 31.56465 217.74966 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl N N N N C C C C C C C C C C H H H H H H H H H -0.008856 -0.089162 -0.324090 0.006333 0.013168 0.288946 0.037629 -0.345132 -0.338389 0.053939 -0.228696 -0.229766 -0.223810 -0.318431 -0.603409 0.270202 0.283940 0.229753 0.232383 0.231795 0.340219 0.251315 0.218360 0.251758 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl N N N N C C C C C C C C C C -0.008856 -0.089162 0.016128 0.006333 0.013168 0.288946 0.037629 -0.074930 -0.054448 0.053939 0.001056 0.002618 0.007985 -0.318431 0.118024 0.00000 4.70075366e-01 1.84346314e+00 -1.90003434e-03 2.26071891e+02 -3.20620628e+00 1.81367652e+02 -1.44248320e-02 5.66089710e-02 6.00059142e+01 -6.1977 -2.7099 -0.0010 0.0002 0.0018 6.5711 43.1014 70.1316 78.9517 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.1006 70.0872 78.9491 97.9267 103.1782 163.0793 165.8590 220.4577 226.3931 254.3044 317.1723 350.8535 404.3836 456.3146 462.0507 512.7524 574.2833 613.7961 619.8635 646.6552 657.0518 689.3621 704.5958 777.6277 804.7188 823.1520 866.2380 881.0434 908.7105 960.0902 989.9624 1000.7920 1011.5622 1020.7243 1070.0951 1076.5148 1117.9885 1124.9663 1138.8090 1173.0696 1180.7709 1198.9389 1236.1309 1312.6213 1334.8342 1385.4777 1393.6805 1422.5673 1436.1834 1453.6825 1459.5878 1487.9740 1490.3604 1501.2702 1584.5098 1588.6566 1613.8867 2992.9831 3074.3713 3113.8627 3128.9493 3142.3806 3156.5421 3169.1997 3175.7928 3574.0170 3.7637 1.0789 5.4827 4.9486 3.9646 4.6405 11.3454 6.4814 4.6037 5.2941 8.7419 7.6980 2.8567 3.6306 7.5032 7.1977 1.1710 6.3919 6.8608 7.5139 6.2525 5.3217 1.7739 2.7421 9.7112 4.6103 1.2450 7.2349 7.3106 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